1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one

C21H30O — CID 138702279

IUPAC1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one
SMILESCCc1ccc(C(=O)CCCCC2=CCCC(C)CC2)cc1
InChIInChI=1S/C21H30O/c1-3-18-13-15-20(16-14-18)21(22)10-5-4-8-19-9-6-7-17(2)11-12-19/h9,13-17H,3-8,10-12H2,1-2H3
InChIKeyBCRMWFDASLSNMT-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.13
Rot. Bonds7

About 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one

1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one (PubChem CID 138702279) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one
PubChem CID138702279
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one
SMILESCCc1ccc(C(=O)CCCCC2=CCCC(C)CC2)cc1
InChIInChI=1S/C21H30O/c1-3-18-13-15-20(16-14-18)21(22)10-5-4-8-19-9-6-7-17(2)11-12-19/h9,13-17H,3-8,10-12H2,1-2H3
InChIKeyBCRMWFDASLSNMT-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940
(4-ethylphenyl)-(4-methylcyclohexen-1-yl)methanone
CID 103451148
(4-ethylphenyl)-(4-methylcyclohexyl)methanone
CID 63409487
1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82050299
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
(1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine
CID 174247983
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-ethylphenyl)-3-pyrrolidin-3-ylpropan-1-one
CID 116606137

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one (CID 138702279) is 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one is CCc1ccc(C(=O)CCCCC2=CCCC(C)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one?
The InChIKey is BCRMWFDASLSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-3-18-13-15-20(16-14-18)21(22)10-5-4-8-19-9-6-7-17(2)11-12-19/h9,13-17H,3-8,10-12H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one?
1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one has a molecular weight of 298.47 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-(5-methylcyclohepten-1-yl)pentan-1-one is sourced from PubChem (CID 138702279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).